#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:43:14 +0300 (Thu, 05 May 2022) $
#$Revision: 275012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061435
loop_
_publ_author_name
'Huo, Yanchen'
'Hu, Xiang'
'Wang, Jixing'
'Hu, Hongfan'
'Shi, Xiaochao'
_publ_section_title
;
 Amido-trihydroquinoline ligated rare-earth metal complexes for
 polymerization of isoprene
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8277
_journal_page_last               8283
_journal_paper_doi               10.1039/D2NJ00707J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C33 H57 N2 O Sc Si2'
_chemical_formula_weight         598.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-14 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.5380(10)
_cell_angle_beta                 108.5300(10)
_cell_angle_gamma                100.5770(10)
_cell_formula_units_Z            4
_cell_length_a                   15.4846(5)
_cell_length_b                   16.2154(5)
_cell_length_c                   16.3879(5)
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.37
_cell_volume                     3592.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.044
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         14732
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+1.9403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11754
_reflns_number_total             14732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00707j2.cif
_cod_data_source_block           mo_210605c_0m_a
_cod_depositor_comments
'Adding full bibliography for 7061435--7061437.cif.'
_cod_database_code               7061435
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.32395(2) 0.96810(2) 0.64806(2) 0.02661(9) Uani 1 1 d . . . . .
Si1 Si 0.55592(4) 1.14030(4) 0.77474(4) 0.03605(13) Uani 1 1 d . . . . .
N1 N 0.24522(12) 1.06586(11) 0.69315(11) 0.0352(4) Uani 1 1 d . . . . .
N2 N 0.21818(11) 0.89472(10) 0.67535(10) 0.0279(3) Uani 1 1 d . . . . .
O1 O 0.38604(10) 0.86035(9) 0.60414(11) 0.0436(4) Uani 1 1 d . . . . .
C1 C 0.26288(16) 1.15138(14) 0.69765(16) 0.0446(5) Uani 1 1 d . . . . .
H1 H 0.308148 1.173603 0.675044 0.053 Uiso 1 1 calc R U . . .
C2 C 0.21790(18) 1.20800(16) 0.73376(18) 0.0553(6) Uani 1 1 d . . . . .
H2 H 0.229847 1.267687 0.734032 0.066 Uiso 1 1 calc R U . . .
C3 C 0.15501(17) 1.17630(16) 0.76963(17) 0.0518(6) Uani 1 1 d . . . . .
H3 H 0.124253 1.214863 0.796177 0.062 Uiso 1 1 calc R U . . .
C4 C 0.13650(15) 1.08937(15) 0.76727(14) 0.0405(5) Uani 1 1 d . . . . .
C5 C 0.07195(18) 1.05490(18) 0.81048(16) 0.0537(6) Uani 0.659(10) 1 d . . P A 1
H5A H 0.010484 1.067184 0.785262 0.064 Uiso 0.659(10) 1 calc R U P A 1
H5B H 0.100888 1.089277 0.877299 0.064 Uiso 0.659(10) 1 calc R U P A 1
C6 C 0.0519(2) 0.9566(2) 0.7968(2) 0.0649(8) Uani 0.659(10) 1 d . . P A 1
H6A H 0.043563 0.947751 0.851593 0.078 Uiso 0.659(10) 1 calc R U P A 1
H6B H -0.009020 0.923642 0.743442 0.078 Uiso 0.659(10) 1 calc R U P A 1
C7 C 0.1280(4) 0.9165(3) 0.7811(4) 0.0457(12) Uani 0.659(10) 1 d . U P A 1
H7A H 0.107161 0.851267 0.768279 0.055 Uiso 0.659(10) 1 calc R U P A 1
H7B H 0.187106 0.943246 0.837385 0.055 Uiso 0.659(10) 1 calc R U P A 1
C8 C 0.1488(4) 0.9328(3) 0.7006(4) 0.0307(10) Uani 0.659(10) 1 d . U P A 1
H8 H 0.087382 0.908247 0.645522 0.037 Uiso 0.659(10) 1 calc R U P A 1
C5' C 0.07195(18) 1.05490(18) 0.81048(16) 0.0537(6) Uani 0.341(10) 1 d . . P A 2
H5'1 H 0.010484 1.067184 0.785262 0.064 Uiso 0.341(10) 1 calc R U P A 2
H5'2 H 0.100888 1.089277 0.877299 0.064 Uiso 0.341(10) 1 calc R U P A 2
C6' C 0.0519(2) 0.9566(2) 0.7968(2) 0.0649(8) Uani 0.341(10) 1 d . . P A 2
H6'1 H 0.083904 0.950367 0.856619 0.078 Uiso 0.341(10) 1 calc R U P A 2
H6'2 H -0.017535 0.930558 0.777509 0.078 Uiso 0.341(10) 1 calc R U P A 2
C7' C 0.0817(7) 0.9053(5) 0.7308(7) 0.041(2) Uani 0.341(10) 1 d D U P A 2
H7'1 H 0.036993 0.896871 0.668535 0.049 Uiso 0.341(10) 1 calc R U P A 2
H7'2 H 0.076646 0.845349 0.735989 0.049 Uiso 0.341(10) 1 calc R U P A 2
C8' C 0.1818(7) 0.9455(6) 0.7397(7) 0.0330(19) Uani 0.341(10) 1 d D U P A 2
H8' H 0.226596 0.958079 0.803974 0.040 Uiso 0.341(10) 1 calc R U P A 2
C9 C 0.18122(15) 1.03447(14) 0.72538(14) 0.0368(4) Uani 1 1 d D . . . .
C10 C 0.20144(13) 0.80214(12) 0.66439(13) 0.0301(4) Uani 1 1 d . . . . .
C11 C 0.26276(14) 0.77544(13) 0.72987(14) 0.0345(4) Uani 1 1 d . . . . .
C12 C 0.25097(17) 0.68446(15) 0.71463(17) 0.0447(5) Uani 1 1 d . . . . .
H12 H 0.293246 0.666784 0.758232 0.054 Uiso 1 1 calc R U . . .
C13 C 0.17939(19) 0.61986(15) 0.63777(18) 0.0514(6) Uani 1 1 d . . . . .
H13 H 0.172706 0.558165 0.627967 0.062 Uiso 1 1 calc R U . . .
C14 C 0.11770(18) 0.64558(14) 0.57535(16) 0.0481(6) Uani 1 1 d . . . . .
H14 H 0.067437 0.600770 0.523085 0.058 Uiso 1 1 calc R U . . .
C15 C 0.12652(15) 0.73514(13) 0.58629(14) 0.0366(4) Uani 1 1 d . . . . .
C16 C 0.34204(15) 0.84328(15) 0.81741(15) 0.0411(5) Uani 1 1 d . . . . .
H16 H 0.341820 0.904316 0.815324 0.049 Uiso 1 1 calc R U . . .
C17 C 0.44048(17) 0.83359(19) 0.82509(19) 0.0581(7) Uani 1 1 d . . . . .
H17A H 0.445206 0.776797 0.833642 0.087 Uiso 1 1 calc R U . . .
H17B H 0.489692 0.883378 0.877767 0.087 Uiso 1 1 calc R U . . .
H17C H 0.449602 0.834376 0.768770 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3252(2) 0.83794(19) 0.90301(17) 0.0610(7) Uani 1 1 d . . . . .
H18A H 0.263545 0.847496 0.899119 0.091 Uiso 1 1 calc R U . . .
H18B H 0.376044 0.884146 0.957744 0.091 Uiso 1 1 calc R U . . .
H18C H 0.325193 0.778734 0.907091 0.091 Uiso 1 1 calc R U . . .
C19 C 0.05640(16) 0.75847(16) 0.51380(14) 0.0455(5) Uani 1 1 d . . . . .
H19 H 0.079126 0.824431 0.527694 0.055 Uiso 1 1 calc R U . . .
C20 C -0.04321(19) 0.7362(2) 0.5147(2) 0.0701(8) Uani 1 1 d . . . . .
H20A H -0.069261 0.671191 0.495920 0.105 Uiso 1 1 calc R U . . .
H20B H -0.084583 0.758207 0.471996 0.105 Uiso 1 1 calc R U . . .
H20C H -0.039842 0.764970 0.576889 0.105 Uiso 1 1 calc R U . . .
C21 C 0.0498(3) 0.7105(3) 0.41710(18) 0.0916(11) Uani 1 1 d . . . . .
H21A H 0.113727 0.722426 0.415962 0.137 Uiso 1 1 calc R U . . .
H21B H 0.009397 0.732383 0.373564 0.137 Uiso 1 1 calc R U . . .
H21C H 0.022119 0.645879 0.399764 0.137 Uiso 1 1 calc R U . . .
C22 C 0.46172(13) 1.04889(12) 0.76913(12) 0.0300(4) Uani 1 1 d . . . . .
H22A H 0.442932 1.074614 0.820521 0.036 Uiso 1 1 calc R U . . .
H22B H 0.493609 1.004558 0.785311 0.036 Uiso 1 1 calc R U . . .
C23 C 0.67753(17) 1.14761(18) 0.8515(2) 0.0608(7) Uani 1 1 d . . . . .
H23A H 0.680311 1.158400 0.914178 0.091 Uiso 1 1 calc R U . . .
H23B H 0.724517 1.196992 0.851245 0.091 Uiso 1 1 calc R U . . .
H23C H 0.691700 1.091274 0.829428 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5646(2) 1.1324(3) 0.6621(2) 0.0979(13) Uani 1 1 d . U . . .
H24A H 0.576726 1.075795 0.636383 0.147 Uiso 1 1 calc R U . . .
H24B H 0.617063 1.182575 0.671129 0.147 Uiso 1 1 calc R U . . .
H24C H 0.504740 1.134564 0.619734 0.147 Uiso 1 1 calc R U . . .
C25 C 0.5360(2) 1.25074(18) 0.8212(3) 0.0996(14) Uani 1 1 d . U . . .
H25A H 0.470552 1.248349 0.786457 0.149 Uiso 1 1 calc R U . . .
H25B H 0.580757 1.297879 0.815326 0.149 Uiso 1 1 calc R U . . .
H25C H 0.546366 1.263817 0.886087 0.149 Uiso 1 1 calc R U . . .
Si2 Si 0.2022(3) 0.9942(2) 0.4265(2) 0.0342(5) Uani 0.742(7) 1 d . U P B 1
C26 C 0.3106(3) 1.0113(3) 0.5243(3) 0.0358(9) Uani 0.742(7) 1 d . U P B 1
H26A H 0.341932 1.076727 0.550319 0.043 Uiso 0.742(7) 1 calc R U P B 1
H26B H 0.352109 0.984383 0.497246 0.043 Uiso 0.742(7) 1 calc R U P B 1
C27 C 0.09930(18) 1.0031(2) 0.45794(18) 0.0585(7) Uani 0.742(7) 1 d . . P B 1
H27A H 0.090877 0.963713 0.492703 0.088 Uiso 0.742(7) 1 calc R U P B 1
H27B H 0.041785 0.985135 0.402053 0.088 Uiso 0.742(7) 1 calc R U P B 1
H27C H 0.110480 1.065122 0.495794 0.088 Uiso 0.742(7) 1 calc R U P B 1
C28 C 0.2197(3) 1.0745(4) 0.3660(4) 0.097(2) Uani 0.742(7) 1 d . U P B 1
H28A H 0.234025 1.135733 0.407721 0.145 Uiso 0.742(7) 1 calc R U P B 1
H28B H 0.161401 1.060671 0.311968 0.145 Uiso 0.742(7) 1 calc R U P B 1
H28C H 0.272752 1.069343 0.346663 0.145 Uiso 0.742(7) 1 calc R U P B 1
C29 C 0.1667(3) 0.8790(3) 0.3399(3) 0.0807(16) Uani 0.742(7) 1 d . U P B 1
H29A H 0.210365 0.876604 0.307730 0.121 Uiso 0.742(7) 1 calc R U P B 1
H29B H 0.101560 0.864979 0.295363 0.121 Uiso 0.742(7) 1 calc R U P B 1
H29C H 0.169656 0.835259 0.371138 0.121 Uiso 0.742(7) 1 calc R U P B 1
Si2' Si 0.2145(11) 1.0111(8) 0.4370(9) 0.061(3) Uani 0.258(7) 1 d D U P B 2
C26' C 0.2957(9) 0.9672(10) 0.5102(8) 0.041(3) Uani 0.258(7) 1 d D U P B 2
H26C H 0.359084 0.995076 0.511936 0.049 Uiso 0.258(7) 1 calc R U P B 2
H26D H 0.278718 0.903076 0.472913 0.049 Uiso 0.258(7) 1 calc R U P B 2
C27' C 0.09930(18) 1.0031(2) 0.45794(18) 0.0585(7) Uani 0.258(7) 1 d . . P B 2
H27D H 0.068001 0.940492 0.446590 0.088 Uiso 0.258(7) 1 calc R U P B 2
H27E H 0.113991 1.039421 0.521693 0.088 Uiso 0.258(7) 1 calc R U P B 2
H27F H 0.056768 1.025179 0.416278 0.088 Uiso 0.258(7) 1 calc R U P B 2
C28' C 0.1824(11) 0.9480(16) 0.3125(8) 0.121(9) Uani 0.258(7) 1 d D U P B 2
H28D H 0.135010 0.969333 0.274780 0.182 Uiso 0.258(7) 1 calc R U P B 2
H28E H 0.155776 0.883919 0.299226 0.182 Uiso 0.258(7) 1 calc R U P B 2
H28F H 0.239553 0.957588 0.298395 0.182 Uiso 0.258(7) 1 calc R U P B 2
C29' C 0.2636(16) 1.1302(13) 0.461(2) 0.151(10) Uani 0.258(7) 1 d D U P B 2
H29D H 0.216613 1.161252 0.468800 0.227 Uiso 0.258(7) 1 calc R U P B 2
H29E H 0.278909 1.138083 0.409196 0.227 Uiso 0.258(7) 1 calc R U P B 2
H29F H 0.321611 1.155164 0.516956 0.227 Uiso 0.258(7) 1 calc R U P B 2
C30 C 0.48214(17) 0.87754(16) 0.60600(19) 0.0527(6) Uani 1 1 d . . . . .
H30A H 0.529428 0.911138 0.669438 0.063 Uiso 1 1 calc R U . . .
H30B H 0.489986 0.912734 0.566569 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4946(2) 0.78760(19) 0.5704(2) 0.0716(8) Uani 1 1 d . . . . .
H31A H 0.536587 0.789051 0.535757 0.086 Uiso 1 1 calc R U . . .
H31B H 0.521698 0.765766 0.620985 0.086 Uiso 1 1 calc R U . . .
C32 C 0.3960(3) 0.7309(2) 0.5092(3) 0.0994(13) Uani 1 1 d D . . . .
H32A H 0.383986 0.726683 0.444900 0.119 Uiso 1 1 calc R U . . .
H32B H 0.386716 0.669766 0.511748 0.119 Uiso 1 1 calc R U . . .
C33 C 0.3328(2) 0.7708(2) 0.5394(2) 0.0920(12) Uani 1 1 d D U . . .
H33A H 0.303412 0.734967 0.569165 0.110 Uiso 1 1 calc R U . . .
H33B H 0.281434 0.773312 0.486404 0.110 Uiso 1 1 calc R U . . .
Sc2 Sc 0.26571(2) 0.40801(2) 0.10571(2) 0.02521(9) Uani 1 1 d . . . . .
Si3 Si 0.23898(4) 0.49757(4) -0.08008(4) 0.03449(13) Uani 1 1 d . . . . .
Si4 Si 0.50968(4) 0.50807(4) 0.28980(4) 0.03802(14) Uani 1 1 d D . . . .
N3 N 0.31840(11) 0.28978(10) 0.05315(11) 0.0313(3) Uani 1 1 d . . . . .
N4 N 0.20255(10) 0.30572(10) 0.14136(10) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.20104(9) 0.50681(9) 0.16442(9) 0.0357(3) Uani 1 1 d . . . . .
C34 C 0.36442(15) 0.28261(15) -0.00405(14) 0.0390(5) Uani 1 1 d . . . . .
H34 H 0.385019 0.333369 -0.019102 0.047 Uiso 1 1 calc R U . . .
C35 C 0.38294(16) 0.20475(16) -0.04173(15) 0.0438(5) Uani 1 1 d . . . . .
H35 H 0.414824 0.201351 -0.082850 0.053 Uiso 1 1 calc R U . . .
C36 C 0.35432(15) 0.13171(14) -0.01866(14) 0.0394(5) Uani 1 1 d . . . . .
H36 H 0.365380 0.076878 -0.044883 0.047 Uiso 1 1 calc R U . . .
C37 C 0.30954(14) 0.13793(13) 0.04251(15) 0.0369(4) Uani 1 1 d . . . . .
C38 C 0.27866(19) 0.06032(15) 0.07094(18) 0.0519(6) Uani 0.739(7) 1 d . . P C 1
H38A H 0.220550 0.016498 0.020122 0.062 Uiso 0.739(7) 1 calc R U P C 1
H38B H 0.329271 0.030263 0.081116 0.062 Uiso 0.739(7) 1 calc R U P C 1
C39 C 0.25849(19) 0.08675(15) 0.15618(17) 0.0512(6) Uani 0.739(7) 1 d . . P C 1
H39A H 0.318618 0.120144 0.210339 0.061 Uiso 0.739(7) 1 calc R U P C 1
H39B H 0.227771 0.032755 0.165443 0.061 Uiso 0.739(7) 1 calc R U P C 1
C40 C 0.1907(2) 0.14706(19) 0.1445(2) 0.0355(9) Uani 0.739(7) 1 d . U P C 1
H40A H 0.136582 0.118917 0.084167 0.043 Uiso 0.739(7) 1 calc R U P C 1
H40B H 0.165201 0.155839 0.193455 0.043 Uiso 0.739(7) 1 calc R U P C 1
C41 C 0.2505(3) 0.2367(2) 0.1512(3) 0.0269(8) Uani 0.739(7) 1 d . U P C 1
H41 H 0.304865 0.262012 0.212466 0.032 Uiso 0.739(7) 1 calc R U P C 1
C38' C 0.27866(19) 0.06032(15) 0.07094(18) 0.0519(6) Uani 0.261(7) 1 d . . P C 2
H38C H 0.220550 0.016498 0.020122 0.062 Uiso 0.261(7) 1 calc R U P C 2
H38D H 0.329271 0.030263 0.081116 0.062 Uiso 0.261(7) 1 calc R U P C 2
C39' C 0.25849(19) 0.08675(15) 0.15618(17) 0.0512(6) Uani 0.261(7) 1 d . . P C 2
H39C H 0.196495 0.045736 0.144394 0.061 Uiso 0.261(7) 1 calc R U P C 2
H39D H 0.307881 0.077180 0.205495 0.061 Uiso 0.261(7) 1 calc R U P C 2
C40' C 0.2552(8) 0.1806(6) 0.1911(7) 0.044(3) Uani 0.261(7) 1 d D U P C 2
H40C H 0.320361 0.219787 0.232345 0.052 Uiso 0.261(7) 1 calc R U P C 2
H40D H 0.215078 0.183017 0.227698 0.052 Uiso 0.261(7) 1 calc R U P C 2
C41' C 0.2152(8) 0.2168(7) 0.1136(8) 0.028(2) Uani 0.261(7) 1 d D U P C 2
H41' H 0.154170 0.172674 0.065757 0.034 Uiso 0.261(7) 1 calc R U P C 2
C42 C 0.29224(14) 0.21913(13) 0.07701(14) 0.0345(4) Uani 1 1 d . . . . .
C43 C 0.12277(13) 0.30378(12) 0.16789(12) 0.0280(4) Uani 1 1 d . . . . .
C44 C 0.02903(13) 0.26323(12) 0.10008(13) 0.0307(4) Uani 1 1 d . . . . .
C45 C -0.04841(14) 0.26874(14) 0.12491(14) 0.0376(5) Uani 1 1 d . . . . .
H45 H -0.111143 0.242024 0.079111 0.045 Uiso 1 1 calc R U . . .
C46 C -0.03620(16) 0.31196(14) 0.21425(15) 0.0419(5) Uani 1 1 d . . . . .
H46 H -0.089835 0.315760 0.229753 0.050 Uiso 1 1 calc R U . . .
C47 C 0.05451(16) 0.34955(14) 0.28071(14) 0.0395(5) Uani 1 1 d . . . . .
H47 H 0.062722 0.378418 0.342482 0.047 Uiso 1 1 calc R U . . .
C48 C 0.13480(14) 0.34654(13) 0.26014(13) 0.0326(4) Uani 1 1 d . . . . .
C49 C 0.00904(14) 0.21464(14) -0.00020(13) 0.0369(5) Uani 1 1 d . . . . .
H49 H 0.071333 0.214229 -0.006002 0.044 Uiso 1 1 calc R U . . .
C50 C -0.04003(17) 0.26194(17) -0.06173(15) 0.0501(6) Uani 1 1 d . . . . .
H50A H -0.101141 0.263503 -0.056672 0.075 Uiso 1 1 calc R U . . .
H50B H -0.051109 0.229463 -0.125627 0.075 Uiso 1 1 calc R U . . .
H50C H 0.000605 0.323273 -0.042463 0.075 Uiso 1 1 calc R U . . .
C51 C -0.05206(16) 0.11733(15) -0.03306(16) 0.0484(6) Uani 1 1 d . . . . .
H51A H -0.020207 0.086962 0.006377 0.073 Uiso 1 1 calc R U . . .
H51B H -0.060629 0.086563 -0.096601 0.073 Uiso 1 1 calc R U . . .
H51C H -0.114416 0.116219 -0.029969 0.073 Uiso 1 1 calc R U . . .
C52 C 0.23290(16) 0.38678(15) 0.33708(14) 0.0425(5) Uani 1 1 d . . . . .
H52 H 0.280259 0.399527 0.309085 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2434(2) 0.47458(18) 0.40902(18) 0.0677(8) Uani 1 1 d . . . . .
H53A H 0.222258 0.515723 0.378344 0.102 Uiso 1 1 calc R U . . .
H53B H 0.310384 0.501746 0.451166 0.102 Uiso 1 1 calc R U . . .
H53C H 0.204360 0.462557 0.443661 0.102 Uiso 1 1 calc R U . . .
C54 C 0.2584(2) 0.3211(2) 0.38512(19) 0.0713(8) Uani 1 1 d . . . . .
H54A H 0.323942 0.346656 0.430903 0.107 Uiso 1 1 calc R U . . .
H54B H 0.252823 0.264824 0.339745 0.107 Uiso 1 1 calc R U . . .
H54C H 0.214739 0.309556 0.415649 0.107 Uiso 1 1 calc R U . . .
C55 C 0.19935(15) 0.40936(13) -0.03808(13) 0.0351(4) Uani 1 1 d . . . . .
H55A H 0.200769 0.353094 -0.079595 0.042 Uiso 1 1 calc R U . . .
H55B H 0.131346 0.403616 -0.049813 0.042 Uiso 1 1 calc R U . . .
C56 C 0.17427(18) 0.46986(18) -0.20680(16) 0.0527(6) Uani 1 1 d . . . . .
H56A H 0.182892 0.414343 -0.240709 0.079 Uiso 1 1 calc R U . . .
H56B H 0.199949 0.518759 -0.224915 0.079 Uiso 1 1 calc R U . . .
H56C H 0.106222 0.462031 -0.220852 0.079 Uiso 1 1 calc R U . . .
C57 C 0.2154(2) 0.60259(16) -0.0222(2) 0.0644(7) Uani 1 1 d . . . . .
H57A H 0.146678 0.591532 -0.038032 0.097 Uiso 1 1 calc R U . . .
H57B H 0.238717 0.650303 -0.042937 0.097 Uiso 1 1 calc R U . . .
H57C H 0.248346 0.620813 0.044489 0.097 Uiso 1 1 calc R U . . .
C58 C 0.36914(17) 0.5235(2) -0.05741(18) 0.0612(7) Uani 1 1 d . . . . .
H58A H 0.406135 0.543914 0.008893 0.092 Uiso 1 1 calc R U . . .
H58B H 0.386933 0.570598 -0.081101 0.092 Uiso 1 1 calc R U . . .
H58C H 0.382476 0.469427 -0.088168 0.092 Uiso 1 1 calc R U . . .
C59 C 0.41699(14) 0.49594(13) 0.18108(14) 0.0355(4) Uani 1 1 d . . . . .
H59A H 0.446615 0.482399 0.135619 0.043 Uiso 1 1 calc R U . . .
H59B H 0.412091 0.557343 0.188652 0.043 Uiso 1 1 calc R U . . .
C60 C 0.6337(9) 0.5654(10) 0.3130(9) 0.070(3) Uani 0.61(2) 1 d . U P D 1
H60A H 0.655255 0.528993 0.269749 0.105 Uiso 0.61(2) 1 calc R U P D 1
H60B H 0.674572 0.574037 0.375975 0.105 Uiso 0.61(2) 1 calc R U P D 1
H60C H 0.637422 0.623828 0.305588 0.105 Uiso 0.61(2) 1 calc R U P D 1
C61 C 0.4826(10) 0.5765(8) 0.3874(8) 0.067(2) Uani 0.61(2) 1 d . U P D 1
H61A H 0.483461 0.635841 0.383394 0.101 Uiso 0.61(2) 1 calc R U P D 1
H61B H 0.530787 0.582916 0.446303 0.101 Uiso 0.61(2) 1 calc R U P D 1
H61C H 0.419466 0.545933 0.382698 0.101 Uiso 0.61(2) 1 calc R U P D 1
C62 C 0.5093(6) 0.3975(5) 0.3080(9) 0.075(3) Uani 0.61(2) 1 d . U P D 1
H62A H 0.450562 0.373434 0.315598 0.113 Uiso 0.61(2) 1 calc R U P D 1
H62B H 0.564459 0.406779 0.363288 0.113 Uiso 0.61(2) 1 calc R U P D 1
H62C H 0.512536 0.354939 0.254695 0.113 Uiso 0.61(2) 1 calc R U P D 1
C60' C 0.6250(13) 0.5952(14) 0.3117(16) 0.075(6) Uani 0.39(2) 1 d D U P D 2
H60D H 0.616374 0.655073 0.326334 0.113 Uiso 0.39(2) 1 calc R U P D 2
H60E H 0.639810 0.581264 0.256578 0.113 Uiso 0.39(2) 1 calc R U P D 2
H60F H 0.677638 0.593733 0.363347 0.113 Uiso 0.39(2) 1 calc R U P D 2
C61' C 0.4836(14) 0.538(2) 0.3916(14) 0.086(6) Uani 0.39(2) 1 d . U P D 2
H61D H 0.421787 0.498610 0.380022 0.129 Uiso 0.39(2) 1 calc R U P D 2
H61E H 0.481470 0.600467 0.407544 0.129 Uiso 0.39(2) 1 calc R U P D 2
H61F H 0.533367 0.532460 0.442492 0.129 Uiso 0.39(2) 1 calc R U P D 2
C62' C 0.5362(12) 0.3993(8) 0.2697(11) 0.077(4) Uani 0.39(2) 1 d . U P D 2
H62D H 0.592756 0.404221 0.321483 0.116 Uiso 0.39(2) 1 calc R U P D 2
H62E H 0.548011 0.382986 0.212993 0.116 Uiso 0.39(2) 1 calc R U P D 2
H62F H 0.481725 0.353025 0.263833 0.116 Uiso 0.39(2) 1 calc R U P D 2
C63 C 0.09999(15) 0.50063(15) 0.12940(17) 0.0471(5) Uani 1 1 d . . . . .
H63A H 0.060514 0.441052 0.120582 0.056 Uiso 1 1 calc R U . . .
H63B H 0.080673 0.510637 0.070026 0.056 Uiso 1 1 calc R U . . .
C64 C 0.0894(2) 0.5722(2) 0.2009(2) 0.0692(8) Uani 1 1 d . . . . .
H64A H 0.037634 0.596145 0.172807 0.083 Uiso 1 1 calc R U . . .
H64B H 0.074894 0.548992 0.246572 0.083 Uiso 1 1 calc R U . . .
C65 C 0.1821(2) 0.64218(19) 0.2444(2) 0.0732(9) Uani 1 1 d . . . . .
H65A H 0.196690 0.673153 0.310181 0.088 Uiso 1 1 calc R U . . .
H65B H 0.181980 0.686988 0.213509 0.088 Uiso 1 1 calc R U . . .
C66 C 0.25295(17) 0.59409(16) 0.23344(18) 0.0560(6) Uani 1 1 d . . . . .
H66A H 0.298360 0.627382 0.214106 0.067 Uiso 1 1 calc R U . . .
H66B H 0.289285 0.588337 0.292372 0.067 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sc1 C26' 119.5(4) . . ?
N2 Sc1 O1 98.30(6) . . ?
C26' Sc1 O1 82.5(3) . . ?
N2 Sc1 C22 116.56(6) . . ?
C26' Sc1 C22 123.9(4) . . ?
O1 Sc1 C22 91.72(6) . . ?
N2 Sc1 C26 129.13(11) . . ?
O1 Sc1 C26 94.48(12) . . ?
C22 Sc1 C26 111.99(12) . . ?
N2 Sc1 N1 74.68(6) . . ?
C26' Sc1 N1 99.9(3) . . ?
O1 Sc1 N1 172.90(6) . . ?
C22 Sc1 N1 92.45(7) . . ?
C26 Sc1 N1 89.28(12) . . ?
C22 Si1 C23 113.26(10) . . ?
C22 Si1 C24 114.49(11) . . ?
C23 Si1 C24 104.81(15) . . ?
C22 Si1 C25 110.22(11) . . ?
C23 Si1 C25 106.36(16) . . ?
C24 Si1 C25 107.2(2) . . ?
C1 N1 C9 118.78(18) . . ?
C1 N1 Sc1 126.29(14) . . ?
C9 N1 Sc1 114.65(13) . . ?
C10 N2 C8 113.4(2) . . ?
C10 N2 C8' 114.5(3) . . ?
C10 N2 Sc1 124.64(11) . . ?
C8 N2 Sc1 121.79(18) . . ?
C8' N2 Sc1 117.1(3) . . ?
C33 O1 C30 107.26(17) . . ?
C33 O1 Sc1 125.60(16) . . ?
C30 O1 Sc1 123.06(12) . . ?
N1 C1 C2 122.4(2) . . ?
C1 C2 C3 118.5(2) . . ?
C4 C3 C2 120.5(2) . . ?
C3 C4 C9 117.8(2) . . ?
C3 C4 C5 121.2(2) . . ?
C9 C4 C5 121.0(2) . . ?
C3 C4 C5' 121.2(2) . . ?
C9 C4 C5' 121.0(2) . . ?
C4 C5 C6 115.74(19) . . ?
C7 C6 C5 114.7(2) . . ?
C6 C7 C8 111.3(4) . . ?
N2 C8 C7 117.3(4) . . ?
N2 C8 C9 109.4(3) . . ?
C7 C8 C9 106.4(4) . . ?
C4 C5' C6' 115.74(19) . . ?
C7' C6' C5' 115.4(3) . . ?
C6' C7' C8' 115.4(8) . . ?
N2 C8' C7' 118.2(8) . . ?
N2 C8' C9 108.1(5) . . ?
C7' C8' C9 104.7(7) . . ?
N1 C9 C4 121.9(2) . . ?
N1 C9 C8' 115.9(3) . . ?
C4 C9 C8' 119.8(3) . . ?
N1 C9 C8 116.2(2) . . ?
C4 C9 C8 121.2(2) . . ?
C11 C10 C15 118.71(18) . . ?
C11 C10 N2 119.94(17) . . ?
C15 C10 N2 121.29(17) . . ?
C12 C11 C10 119.59(19) . . ?
C12 C11 C16 118.55(19) . . ?
C10 C11 C16 121.86(18) . . ?
C13 C12 C11 121.3(2) . . ?
C14 C13 C12 119.2(2) . . ?
C13 C14 C15 122.0(2) . . ?
C14 C15 C10 119.0(2) . . ?
C14 C15 C19 119.08(19) . . ?
C10 C15 C19 121.88(18) . . ?
C11 C16 C18 111.74(18) . . ?
C11 C16 C17 112.37(19) . . ?
C18 C16 C17 110.0(2) . . ?
C15 C19 C20 111.87(19) . . ?
C15 C19 C21 112.3(2) . . ?
C20 C19 C21 108.5(2) . . ?
Si1 C22 Sc1 127.09(9) . . ?
C26 Si2 C27 113.4(3) . . ?
C26 Si2 C28 112.1(3) . . ?
C27 Si2 C28 108.1(3) . . ?
C26 Si2 C29 109.9(3) . . ?
C27 Si2 C29 106.4(3) . . ?
C28 Si2 C29 106.6(3) . . ?
Si2 C26 Sc1 128.1(3) . . ?
C29' Si2' C26' 112.7(11) . . ?
C29' Si2' C28' 109.0(13) . . ?
C26' Si2' C28' 110.9(9) . . ?
C29' Si2' C27' 104.1(10) . . ?
C26' Si2' C27' 111.7(8) . . ?
C28' Si2' C27' 108.0(8) . . ?
Si2' C26' Sc1 132.3(8) . . ?
O1 C30 C31 105.6(2) . . ?
C32 C31 C30 103.0(2) . . ?
C33 C32 C31 107.9(3) . . ?
C32 C33 O1 108.4(2) . . ?
N4 Sc2 O2 95.88(5) . . ?
N4 Sc2 C59 125.15(7) . . ?
O2 Sc2 C59 96.04(6) . . ?
N4 Sc2 C55 119.39(7) . . ?
O2 Sc2 C55 93.76(7) . . ?
C59 Sc2 C55 112.94(7) . . ?
N4 Sc2 N3 74.38(6) . . ?
O2 Sc2 N3 170.26(5) . . ?
C59 Sc2 N3 89.90(7) . . ?
C55 Sc2 N3 91.01(7) . . ?
C55 Si3 C58 112.38(11) . . ?
C55 Si3 C57 109.50(11) . . ?
C58 Si3 C57 108.46(14) . . ?
C55 Si3 C56 113.66(10) . . ?
C58 Si3 C56 106.67(11) . . ?
C57 Si3 C56 105.85(13) . . ?
C61' Si4 C59 117.4(6) . . ?
C59 Si4 C60 117.9(4) . . ?
C61' Si4 C62' 110.7(6) . . ?
C59 Si4 C62' 105.1(4) . . ?
C59 Si4 C62 112.9(3) . . ?
C60 Si4 C62 106.8(4) . . ?
C59 Si4 C61 108.1(4) . . ?
C60 Si4 C61 105.3(6) . . ?
C62 Si4 C61 104.8(4) . . ?
C61' Si4 C60' 107.8(10) . . ?
C59 Si4 C60' 109.5(7) . . ?
C62' Si4 C60' 105.8(7) . . ?
C34 N3 C42 118.77(17) . . ?
C34 N3 Sc2 126.22(13) . . ?
C42 N3 Sc2 114.74(12) . . ?
C43 N4 C41' 111.4(4) . . ?
C43 N4 C41 117.41(18) . . ?
C43 N4 Sc2 124.65(11) . . ?
C41' N4 Sc2 121.3(4) . . ?
C41 N4 Sc2 117.47(16) . . ?
C66 O2 C63 108.60(16) . . ?
C66 O2 Sc2 125.32(12) . . ?
C63 O2 Sc2 125.37(12) . . ?
N3 C34 C35 122.55(19) . . ?
C34 C35 C36 118.60(19) . . ?
C35 C36 C37 120.18(19) . . ?
C36 C37 C42 117.75(18) . . ?
C36 C37 C38 121.96(18) . . ?
C42 C37 C38 120.28(18) . . ?
C36 C37 C38' 121.96(18) . . ?
C42 C37 C38' 120.28(18) . . ?
C39 C38 C37 113.62(18) . . ?
C38 C39 C40 108.0(2) . . ?
C41 C40 C39 106.6(3) . . ?
N4 C41 C40 117.4(3) . . ?
N4 C41 C42 107.4(2) . . ?
C40 C41 C42 108.5(3) . . ?
C39' C38' C37 113.62(18) . . ?
C40' C39' C38' 116.7(3) . . ?
C39' C40' C41' 112.9(8) . . ?
N4 C41' C42 110.0(6) . . ?
N4 C41' C40' 116.5(9) . . ?
C42 C41' C40' 99.8(7) . . ?
N3 C42 C37 122.09(18) . . ?
N3 C42 C41' 117.4(4) . . ?
C37 C42 C41' 117.2(4) . . ?
N3 C42 C41 115.19(19) . . ?
C37 C42 C41 122.5(2) . . ?
C44 C43 C48 118.64(16) . . ?
C44 C43 N4 119.68(16) . . ?
C48 C43 N4 121.56(16) . . ?
C45 C44 C43 119.47(17) . . ?
C45 C44 C49 118.09(17) . . ?
C43 C44 C49 122.44(16) . . ?
C46 C45 C44 121.59(19) . . ?
C47 C46 C45 119.19(18) . . ?
C46 C47 C48 121.92(18) . . ?
C47 C48 C43 119.16(18) . . ?
C47 C48 C52 119.36(17) . . ?
C43 C48 C52 121.46(17) . . ?
C44 C49 C50 111.53(18) . . ?
C44 C49 C51 111.12(17) . . ?
C50 C49 C51 109.62(18) . . ?
C48 C52 C54 111.09(18) . . ?
C48 C52 C53 113.5(2) . . ?
C54 C52 C53 108.7(2) . . ?
Si3 C55 Sc2 125.89(10) . . ?
Si4 C59 Sc2 131.93(10) . . ?
O2 C63 C64 104.99(19) . . ?
C65 C64 C63 105.1(2) . . ?
C64 C65 C66 105.2(2) . . ?
O2 C66 C65 107.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N2 2.0817(15) . ?
Sc1 C26' 2.156(11) . ?
Sc1 O1 2.2087(14) . ?
Sc1 C22 2.2572(19) . ?
Sc1 C26 2.278(4) . ?
Sc1 N1 2.2801(16) . ?
Si1 C22 1.8389(19) . ?
Si1 C23 1.864(3) . ?
Si1 C24 1.865(3) . ?
Si1 C25 1.871(3) . ?
N1 C1 1.340(3) . ?
N1 C9 1.346(3) . ?
N2 C10 1.427(2) . ?
N2 C8 1.448(4) . ?
N2 C8' 1.481(8) . ?
O1 C33 1.447(3) . ?
O1 C30 1.452(3) . ?
C1 C2 1.372(3) . ?
C2 C3 1.378(4) . ?
C3 C4 1.373(3) . ?
C4 C9 1.394(3) . ?
C4 C5 1.506(3) . ?
C4 C5' 1.506(3) . ?
C5 C6 1.507(4) . ?
C6 C7 1.504(5) . ?
C7 C8 1.528(7) . ?
C8 C9 1.531(5) . ?
C5' C6' 1.507(4) . ?
C6' C7' 1.432(7) . ?
C7' C8' 1.510(12) . ?
C8' C9 1.523(8) . ?
C10 C11 1.412(3) . ?
C10 C15 1.419(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.521(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.374(4) . ?
C14 C15 1.390(3) . ?
C15 C19 1.518(3) . ?
C16 C18 1.527(3) . ?
C16 C17 1.530(3) . ?
C19 C20 1.524(3) . ?
C19 C21 1.528(3) . ?
Si2 C26 1.829(5) . ?
Si2 C27 1.841(6) . ?
Si2 C28 1.867(5) . ?
Si2 C29 1.874(5) . ?
Si2' C29' 1.824(18) . ?
Si2' C26' 1.832(16) . ?
Si2' C28' 1.873(16) . ?
Si2' C27' 1.909(17) . ?
C30 C31 1.491(3) . ?
C31 C32 1.483(4) . ?
C32 C33 1.410(4) . ?
Sc2 N4 2.0824(14) . ?
Sc2 O2 2.2070(13) . ?
Sc2 C59 2.2444(19) . ?
Sc2 C55 2.2596(19) . ?
Sc2 N3 2.2846(16) . ?
Si3 C55 1.836(2) . ?
Si3 C58 1.873(2) . ?
Si3 C57 1.875(3) . ?
Si3 C56 1.879(2) . ?
Si4 C61' 1.80(2) . ?
Si4 C59 1.832(2) . ?
Si4 C60 1.841(12) . ?
Si4 C62' 1.852(10) . ?
Si4 C62 1.895(7) . ?
Si4 C61 1.900(12) . ?
Si4 C60' 1.927(17) . ?
N3 C34 1.340(2) . ?
N3 C42 1.341(2) . ?
N4 C43 1.432(2) . ?
N4 C41' 1.461(11) . ?
N4 C41 1.469(4) . ?
O2 C66 1.441(3) . ?
O2 C63 1.459(2) . ?
C34 C35 1.373(3) . ?
C35 C36 1.377(3) . ?
C36 C37 1.382(3) . ?
C37 C42 1.397(3) . ?
C37 C38 1.505(3) . ?
C37 C38' 1.505(3) . ?
C38 C39 1.496(3) . ?
C39 C40 1.563(4) . ?
C40 C41 1.528(5) . ?
C41 C42 1.537(4) . ?
C38' C39' 1.496(3) . ?
C39' C40' 1.492(9) . ?
C40' C41' 1.540(13) . ?
C41' C42 1.495(10) . ?
C43 C44 1.417(3) . ?
C43 C48 1.419(3) . ?
C44 C45 1.393(3) . ?
C44 C49 1.520(3) . ?
C45 C46 1.377(3) . ?
C46 C47 1.374(3) . ?
C47 C48 1.393(3) . ?
C48 C52 1.517(3) . ?
C49 C50 1.525(3) . ?
C49 C51 1.532(3) . ?
C52 C54 1.522(3) . ?
C52 C53 1.529(3) . ?
C63 C64 1.487(3) . ?
C64 C65 1.475(4) . ?
C65 C66 1.486(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -0.1(3) . . . . ?
Sc1 N1 C1 C2 -173.74(18) . . . . ?
N1 C1 C2 C3 2.4(4) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C9 -1.7(3) . . . . ?
C2 C3 C4 C5 176.8(2) . . . . ?
C2 C3 C4 C5' 176.8(2) . . . . ?
C3 C4 C5 C6 175.6(2) . . . . ?
C9 C4 C5 C6 -5.9(3) . . . . ?
C4 C5 C6 C7 26.0(4) . . . . ?
C5 C6 C7 C8 -55.0(6) . . . . ?
C10 N2 C8 C7 49.8(6) . . . . ?
Sc1 N2 C8 C7 -134.9(4) . . . . ?
C10 N2 C8 C9 171.2(3) . . . . ?
Sc1 N2 C8 C9 -13.5(5) . . . . ?
C6 C7 C8 N2 -177.7(3) . . . . ?
C6 C7 C8 C9 59.5(6) . . . . ?
C3 C4 C5' C6' 175.6(2) . . . . ?
C9 C4 C5' C6' -5.9(3) . . . . ?
C4 C5' C6' C7' -11.2(6) . . . . ?
C5' C6' C7' C8' 47.4(11) . . . . ?
C10 N2 C8' C7' -46.8(11) . . . . ?
Sc1 N2 C8' C7' 153.7(7) . . . . ?
C10 N2 C8' C9 -165.4(4) . . . . ?
Sc1 N2 C8' C9 35.1(8) . . . . ?
C6' C7' C8' N2 178.3(5) . . . . ?
C6' C7' C8' C9 -61.4(12) . . . . ?
C1 N1 C9 C4 -3.2(3) . . . . ?
Sc1 N1 C9 C4 171.09(16) . . . . ?
C1 N1 C9 C8' -165.7(5) . . . . ?
Sc1 N1 C9 C8' 8.6(5) . . . . ?
C1 N1 C9 C8 167.7(3) . . . . ?
Sc1 N1 C9 C8 -18.0(3) . . . . ?
C3 C4 C9 N1 4.1(3) . . . . ?
C5 C4 C9 N1 -174.4(2) . . . . ?
C5' C4 C9 N1 -174.4(2) . . . . ?
C3 C4 C9 C8' 166.0(5) . . . . ?
C5' C4 C9 C8' -12.5(6) . . . . ?
C3 C4 C9 C8 -166.3(3) . . . . ?
C5 C4 C9 C8 15.1(4) . . . . ?
N2 C8' C9 N1 -27.0(8) . . . . ?
C7' C8' C9 N1 -153.8(6) . . . . ?
N2 C8' C9 C4 170.1(4) . . . . ?
C7' C8' C9 C4 43.3(10) . . . . ?
N2 C8 C9 N1 20.2(5) . . . . ?
C7 C8 C9 N1 147.9(4) . . . . ?
N2 C8 C9 C4 -168.8(3) . . . . ?
C7 C8 C9 C4 -41.1(6) . . . . ?
C8 N2 C10 C11 -108.6(3) . . . . ?
C8' N2 C10 C11 -81.4(5) . . . . ?
Sc1 N2 C10 C11 76.2(2) . . . . ?
C8 N2 C10 C15 74.3(3) . . . . ?
C8' N2 C10 C15 101.5(5) . . . . ?
Sc1 N2 C10 C15 -100.81(19) . . . . ?
C15 C10 C11 C12 2.7(3) . . . . ?
N2 C10 C11 C12 -174.45(17) . . . . ?
C15 C10 C11 C16 -177.33(18) . . . . ?
N2 C10 C11 C16 5.6(3) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C16 C11 C12 C13 178.6(2) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C13 C14 C15 C19 179.2(2) . . . . ?
C11 C10 C15 C14 -1.9(3) . . . . ?
N2 C10 C15 C14 175.12(17) . . . . ?
C11 C10 C15 C19 178.74(18) . . . . ?
N2 C10 C15 C19 -4.2(3) . . . . ?
C12 C11 C16 C18 -64.9(3) . . . . ?
C10 C11 C16 C18 115.1(2) . . . . ?
C12 C11 C16 C17 59.3(3) . . . . ?
C10 C11 C16 C17 -120.7(2) . . . . ?
C14 C15 C19 C20 69.7(3) . . . . ?
C10 C15 C19 C20 -111.0(2) . . . . ?
C14 C15 C19 C21 -52.6(3) . . . . ?
C10 C15 C19 C21 126.7(2) . . . . ?
C23 Si1 C22 Sc1 -148.26(14) . . . . ?
C24 Si1 C22 Sc1 -28.2(2) . . . . ?
C25 Si1 C22 Sc1 92.73(19) . . . . ?
C27 Si2 C26 Sc1 36.3(4) . . . . ?
C28 Si2 C26 Sc1 159.0(3) . . . . ?
C29 Si2 C26 Sc1 -82.6(4) . . . . ?
C29' Si2' C26' Sc1 82.8(18) . . . . ?
C28' Si2' C26' Sc1 -154.6(12) . . . . ?
C27' Si2' C26' Sc1 -34.0(17) . . . . ?
C33 O1 C30 C31 -21.1(3) . . . . ?
Sc1 O1 C30 C31 -179.46(17) . . . . ?
O1 C30 C31 C32 27.8(3) . . . . ?
C30 C31 C32 C33 -24.9(4) . . . . ?
C31 C32 C33 O1 12.5(5) . . . . ?
C30 O1 C33 C32 5.5(4) . . . . ?
Sc1 O1 C33 C32 163.2(3) . . . . ?
C42 N3 C34 C35 2.3(3) . . . . ?
Sc2 N3 C34 C35 -171.41(16) . . . . ?
N3 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C42 1.9(3) . . . . ?
C35 C36 C37 C38 -178.9(2) . . . . ?
C35 C36 C37 C38' -178.9(2) . . . . ?
C36 C37 C38 C39 163.0(2) . . . . ?
C42 C37 C38 C39 -17.9(3) . . . . ?
C37 C38 C39 C40 49.7(3) . . . . ?
C38 C39 C40 C41 -71.5(3) . . . . ?
C43 N4 C41 C40 28.0(4) . . . . ?
Sc2 N4 C41 C40 -159.6(2) . . . . ?
C43 N4 C41 C42 150.41(19) . . . . ?
Sc2 N4 C41 C42 -37.1(3) . . . . ?
C39 C40 C41 N4 179.3(2) . . . . ?
C39 C40 C41 C42 57.5(4) . . . . ?
C36 C37 C38' C39' 163.0(2) . . . . ?
C42 C37 C38' C39' -17.9(3) . . . . ?
C37 C38' C39' C40' 10.1(6) . . . . ?
C38' C39' C40' C41' 33.8(10) . . . . ?
C43 N4 C41' C42 174.0(5) . . . . ?
Sc2 N4 C41' C42 11.7(9) . . . . ?
C43 N4 C41' C40' -73.3(9) . . . . ?
Sc2 N4 C41' C40' 124.4(7) . . . . ?
C39' C40' C41' N4 175.4(6) . . . . ?
C39' C40' C41' C42 -66.3(10) . . . . ?
C34 N3 C42 C37 -1.5(3) . . . . ?
Sc2 N3 C42 C37 172.95(16) . . . . ?
C34 N3 C42 C41' -160.2(5) . . . . ?
Sc2 N3 C42 C41' 14.3(6) . . . . ?
C34 N3 C42 C41 173.2(2) . . . . ?
Sc2 N3 C42 C41 -12.4(3) . . . . ?
C36 C37 C42 N3 -0.6(3) . . . . ?
C38 C37 C42 N3 -179.8(2) . . . . ?
C38' C37 C42 N3 -179.8(2) . . . . ?
C36 C37 C42 C41' 158.1(5) . . . . ?
C38' C37 C42 C41' -21.1(6) . . . . ?
C36 C37 C42 C41 -174.9(3) . . . . ?
C38 C37 C42 C41 5.9(4) . . . . ?
N4 C41' C42 N3 -16.7(9) . . . . ?
C40' C41' C42 N3 -139.7(6) . . . . ?
N4 C41' C42 C37 -176.4(4) . . . . ?
C40' C41' C42 C37 60.5(9) . . . . ?
N4 C41 C42 N3 30.6(3) . . . . ?
C40 C41 C42 N3 158.4(3) . . . . ?
N4 C41 C42 C37 -154.8(2) . . . . ?
C40 C41 C42 C37 -26.9(4) . . . . ?
C41' N4 C43 C44 -71.5(5) . . . . ?
C41 N4 C43 C44 -98.0(3) . . . . ?
Sc2 N4 C43 C44 90.10(18) . . . . ?
C41' N4 C43 C48 112.5(5) . . . . ?
C41 N4 C43 C48 86.0(3) . . . . ?
Sc2 N4 C43 C48 -85.9(2) . . . . ?
C48 C43 C44 C45 2.0(3) . . . . ?
N4 C43 C44 C45 -174.10(17) . . . . ?
C48 C43 C44 C49 -179.02(18) . . . . ?
N4 C43 C44 C49 4.9(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C49 C44 C45 C46 -179.7(2) . . . . ?
C44 C45 C46 C47 -0.9(3) . . . . ?
C45 C46 C47 C48 1.1(3) . . . . ?
C46 C47 C48 C43 0.3(3) . . . . ?
C46 C47 C48 C52 -178.1(2) . . . . ?
C44 C43 C48 C47 -1.8(3) . . . . ?
N4 C43 C48 C47 174.24(17) . . . . ?
C44 C43 C48 C52 176.55(18) . . . . ?
N4 C43 C48 C52 -7.4(3) . . . . ?
C45 C44 C49 C50 63.7(2) . . . . ?
C43 C44 C49 C50 -115.3(2) . . . . ?
C45 C44 C49 C51 -58.9(2) . . . . ?
C43 C44 C49 C51 122.1(2) . . . . ?
C47 C48 C52 C54 83.2(3) . . . . ?
C43 C48 C52 C54 -95.2(2) . . . . ?
C47 C48 C52 C53 -39.8(3) . . . . ?
C43 C48 C52 C53 141.9(2) . . . . ?
C58 Si3 C55 Sc2 52.79(17) . . . . ?
C57 Si3 C55 Sc2 -67.81(17) . . . . ?
C56 Si3 C55 Sc2 174.06(12) . . . . ?
C61' Si4 C59 Sc2 -57.9(11) . . . . ?
C60 Si4 C59 Sc2 163.9(6) . . . . ?
C62' Si4 C59 Sc2 65.5(8) . . . . ?
C62 Si4 C59 Sc2 38.6(5) . . . . ?
C61 Si4 C59 Sc2 -76.9(5) . . . . ?
C60' Si4 C59 Sc2 178.7(8) . . . . ?
C66 O2 C63 C64 -19.5(3) . . . . ?
Sc2 O2 C63 C64 169.68(17) . . . . ?
O2 C63 C64 C65 29.2(3) . . . . ?
C63 C64 C65 C66 -27.8(3) . . . . ?
C63 O2 C66 C65 2.3(3) . . . . ?
Sc2 O2 C66 C65 173.07(18) . . . . ?
C64 C65 C66 O2 16.1(3) . . . . ?
